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Materials Data on SrTiF5 by Materials Project

SrTiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.51–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.52–2.58 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Ti–F bond distances ranging from 1.94–2.04 Å. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Ti–F bond distances ranging from 1.96–2.00 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Ti3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Ti3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Ti3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ti3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ti3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ti3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ti3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Ti3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Yb4(CdSb2)5 by Materials Project

Sr6Yb4(CdSb2)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.87 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with three YbSb5 square pyramids, corners with four equivalent SrSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.31–3.86 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with three YbSb5 square pyramids, corners with four equivalent SrSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.32–3.86 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the fifth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the sixth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the seventh Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with five YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one SrSb5 square pyramid. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.93 Å. In the eighth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form distorted SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with three SrSb5 square pyramids, corners with four equivalent YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one SrSb5 square pyramid. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Sr–Sb bond distances ranging from 3.34–3.94 Å. In the ninth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, a cornercorner with one SrSb5 square pyramid, corners with six YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.87 Å. In the tenth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the eleventh Sr2+ site, Sr2+ is bonded to five Sb3- atoms to form SrSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, edges with two YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Sr–Sb bond distances ranging from 3.26–3.30 Å. In the twelfth Sr2+ site, Sr2+ is bonded to five Sb3- atoms to form SrSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, edges with two YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Sr–Sb bond distances ranging from 3.26–3.30 Å. There are eight inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.18 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the second Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with two equivalent YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Yb–Sb bond distances ranging from 3.19–3.24 Å. In the third Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four SrSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with two SrSb5 square pyramids, edges with two equivalent YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Yb–Sb bond distances ranging from 3.17–3.24 Å. In the fourth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with two equivalent YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Yb–Sb bond distances ranging from 3.16–3.25 Å. In the fifth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.18 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the sixth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.18 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the seventh Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.17 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the eighth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.17 Å) and four longer (3.25 Å) Yb–Sb bond lengths. There are ten inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent YbSb5 square pyramids, corners with four CdSb4 tetrahedra, edges with three SrSb6 octahedra, and edges with four YbSb5 square pyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Cd–Sb bond distances ranging from 2.88–2.99 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with four CdSb4 tetrahedra, edges with three SrSb6 octahedra, and edges with four YbSb5 square pyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Cd–Sb bond distances ranging from 2.88–2.99 Å. In the third Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with four CdSb4 tetrahedra, edges with three SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, and edges with two equivalent YbSb5 square pyramids. The corner-sharing octahedra til

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V8O16 by Materials Project

Li3V8O16 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six VO6 octahedra and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Li–O bond distances ranging from 2.02–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. There are sixteen inequivalent V+3.62+ sites. In the first V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. In the second V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.09 Å. In the third V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two LiO4 tetrahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. In the fourth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.14 Å. In the fifth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. In the sixth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four LiO4 tetrahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of V–O bond distances ranging from 2.01–2.14 Å. In the seventh V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.06 Å. In the eighth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the ninth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. In the tenth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. In the eleventh V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four LiO4 tetrahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. In the twelfth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.06 Å. In the thirteenth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of V–O bond distances ranging from 1.87–2.07 Å. In the fourteenth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two LiO4 tetrahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of V–O bond distances ranging from 1.93–2.04 Å. In the fifteenth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.84–2.09 Å. In the sixteenth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form corner-sharing OLiV3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.62+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the eighteenth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.62+ atoms. In the twenty-second O2- site, O2- is bonded in a see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.62+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.62+ atoms. In the thirty-first O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the thirty-second O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiOF5 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. All Li–O bond lengths are 2.19 Å. There are a spread of Li–F bond distances ranging from 1.97–2.18 Å. In the second Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO4F2 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–O bond distances ranging from 2.12–2.30 Å. There are a spread of Li–F bond distances ranging from 2.01–2.14 Å. In the third Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with three LiO4F2 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Li–O bond distances ranging from 1.87–2.32 Å. There are two shorter (2.18 Å) and one longer (2.35 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.89–2.64 Å. The Li–F bond length is 2.28 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 1.90–2.38 Å. There are one shorter (2.09 Å) and one longer (2.11 Å) Li–F bond lengths. In the sixth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. The Li–O bond length is 2.15 Å. There are a spread of Li–F bond distances ranging from 1.96–2.40 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with eight LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 1.94–2.47 Å. The Li–F bond length is 2.20 Å. In the eighth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO5F octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are two shorter (2.27 Å) and one longer (2.28 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.04–2.09 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the second V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with four LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 2.00–2.07 Å. The V–F bond length is 2.17 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of V–O bond distances ranging from 2.03–2.09 Å. In the fourth V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with six LiO4F2 octahedra, edges with four LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of V–O bond distances ranging from 1.95–2.00 Å. There are one shorter (2.22 Å) and one longer (2.23 Å) V–F bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with four FLi3V3 octahedra, edges with three FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five FLi3V3 octahedra, edges with two FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–23°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with two equivalent FLi6 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the fourth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with three OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi3V3 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. In the eighth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with three FLi6 octahedra, edges with five FLi3V3 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form FLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with five FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent FLi3V3 octahedra, corners with three OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with seven FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with four OLi3V3 octahedra, and edges with six FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 6–23°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCoSbPbO6 by Materials Project

LaPbCoSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.85 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Co–O bond distances ranging from 2.11–2.18 Å. Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.48 Å) and two longer (2.53 Å) Pb–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Co2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Co2+, one Pb2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Co2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, one Co2+, one Pb2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, one Co2+, one Pb2+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Co2+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFeH4NF6 by Materials Project

NH4MnFeF6 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional and consists of two ammonia molecules, six ammonium molecules, and one Mn2Fe2HF12 framework. In the Mn2Fe2HF12 framework, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Mn–F bond distances ranging from 2.03–2.28 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four FeF6 octahedra and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Mn–F bond distances ranging from 2.09–2.34 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one MnF6 octahedra and an edgeedge with one MnF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Fe–F bond distances ranging from 1.93–2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with three equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Fe–F bond distances ranging from 1.97–2.37 Å. H1+ is bonded in a bent 150 degrees geometry to two F1- atoms. There is one shorter (1.04 Å) and one longer (1.35 Å) H–F bond length. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Mn2+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Mn2+, one Fe3+, and one H1+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Fe3+ and one H1+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a distorted water-like geometry to one Mn2+ and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a water-like geometry to one Mn2+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFe2Bi2PbO9 by Materials Project

TiFe2PbBi2O9 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are three shorter (1.85 Å) and three longer (2.24 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are three shorter (1.91 Å) and three longer (2.12 Å) Ti–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are three shorter (2.03 Å) and three longer (2.08 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are three shorter (2.02 Å) and three longer (2.09 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are three shorter (1.98 Å) and three longer (2.18 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are three shorter (2.01 Å) and three longer (2.11 Å) Fe–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.67 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.69 Å) Pb–O bond lengths. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.46 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (2.44 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.42 Å) and three longer (2.44 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.48 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+, one Fe3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Fe3+, and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+, one Pb2+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+, one Pb2+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2MnNiO6 by Materials Project

La2NiMnO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.78 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Mn–O bond lengths are 1.93 Å. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ni–O bond lengths are 2.04 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Mn2+, and one Ni4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSb(PbO3)2 by Materials Project

TmSb(PbO3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Tm–O bond lengths are 2.22 Å. Pb2+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.98 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent TmO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Sb–O bond lengths are 2.01 Å. O2- is bonded in a 2-coordinate geometry to one Tm3+, three equivalent Pb2+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNbO3 by Materials Project

NaNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.95 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.84 Å. In the third Na1+ site, Na1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.65–2.75 Å. In the fourth Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.90 Å. In the fifth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.89 Å. In the sixth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.92 Å. In the seventh Na1+ site, Na1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.97 Å. In the eighth Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.96 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are one shorter (2.00 Å) and five longer (2.01 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Nb–O bond distances ranging from 2.00–2.02 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd10Ti9GaO34 by Materials Project

Nd10Ti9GaO34 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Nd+2.90+ sites. In the first Nd+2.90+ site, Nd+2.90+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the second Nd+2.90+ site, Nd+2.90+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.83 Å. In the third Nd+2.90+ site, Nd+2.90+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.55 Å. In the fourth Nd+2.90+ site, Nd+2.90+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.47 Å. In the fifth Nd+2.90+ site, Nd+2.90+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.83 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–42°. There are a spread of Ti–O bond distances ranging from 1.84–2.33 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of Ti–O bond distances ranging from 1.83–2.26 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.42 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–42°. There are a spread of Ti–O bond distances ranging from 1.83–2.25 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Ga–O bond distances ranging from 1.96–2.05 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Nd+2.90+ and two Ti4+ atoms to form distorted ONd2Ti2 tetrahedra that share corners with four ONd3Ti tetrahedra and an edgeedge with one ONd2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.90+, one Ti4+, and one Ga3+ atom. In the third O2- site, O2- is bonded to three Nd+2.90+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONd3Ti tetrahedra. In the fourth O2- site, O2- is bonded to two Nd+2.90+, one Ti4+, and one Ga3+ atom to form distorted corner-sharing ONd2TiGa tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.90+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to two Nd+2.90+ and two Ti4+ atoms to form distorted ONd2Ti2 tetrahedra that share a cornercorner with one ONd2TiGa tetrahedra and edges with two ONd2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded to three Nd+2.90+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONd3Ti tetrahedra. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.90+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.90+, one Ti4+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd+2.90+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nd+2.90+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd+2.90+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd+2.90+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd+2.90+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd+2.90+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded to three Nd+2.90+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONd3Ti tetrahedra. In the seventeenth O2- site, O2- is bonded to two Nd+2.90+ and two Ti4+ atoms to form distorted ONd2Ti2 tetrahedra that share corners with five ONd3Ti tetrahedra and an edgeedge with one ONd2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3BiIrRuO9 by Materials Project

Ba3BiRuIrO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.42 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.33 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.06 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Ru–O bond distances ranging from 1.96–2.06 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ir–O bond distances ranging from 2.01–2.06 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent RuO6 octahedra and corners with three equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Bi–O bond distances ranging from 2.27–2.37 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Ru5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ru5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ir4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ru5+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Ir4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAlFe3O7 by Materials Project

CaFe3AlO7 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two FeO4 tetrahedra, corners with four AlO4 tetrahedra, edges with two CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.92 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two FeO6 octahedra, corners with four AlO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are a spread of Ca–O bond distances ranging from 2.27–2.40 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.93 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two AlO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two AlO4 tetrahedra, corners with three FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with eight FeO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Fe–O bond distances ranging from 1.84–1.96 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with eight FeO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Fe–O bond distances ranging from 1.84–1.96 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Fe–O bond distances ranging from 1.83–2.00 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two AlO4 tetrahedra, corners with three FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Fe–O bond distances ranging from 1.83–2.00 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent CaO6 octahedra, a cornercorner with one FeO4 tetrahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two CaO6 octahedra, a cornercorner with one FeO4 tetrahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–66°. There is two shorter (1.76 Å) and two longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with three FeO6 octahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Al–O bond distances ranging from 1.77–1.83 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaO6 octahedra, corners with three FeO6 octahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–70°. There is three shorter (1.76 Å) and one longer (1.82 Å) Al–O bond length. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+, one Fe3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe3+, and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+ and three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one Fe3+, and one Al3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe3+, and one Al3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one Fe3+, and one Al3+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, two Fe3+, and one Al3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe3+, and one Al3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Fe3+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaIr2O9 by Materials Project

Sr3CaIr2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.88 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.90 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are four shorter (2.26 Å) and two longer (2.27 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Ca–O bond distances ranging from 2.24–2.28 Å. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent CaO6 octahedra and corners with three equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ir–O bond distances ranging from 1.94–2.06 Å. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent CaO6 octahedra and corners with three equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Ir–O bond distances ranging from 1.94–2.07 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Ir5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ir5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ir5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Ir5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ca2+, and one Ir5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ir5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ca2+, and one Ir5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb10Ti6O27 by Materials Project

Yb10Ti6O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.57 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.70 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share a cornercorner with one OYb3O tetrahedra and an edgeedge with one YbO5 square pyramid. There are a spread of Yb–O bond distances ranging from 2.27–2.46 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.51 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.22–2.84 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.81 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.19–2.57 Å. In the eighth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.61 Å. In the ninth Yb3+ site, Yb3+ is bonded to five O2- atoms to form edge-sharing YbO5 square pyramids. There are a spread of Yb–O bond distances ranging from 2.19–2.46 Å. In the tenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.23–2.84 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.32 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.86–2.20 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.30 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are a spread of Ti–O bond distances ranging from 1.83–2.23 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.24 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are a spread of Ti–O bond distances ranging from 1.84–2.29 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Yb3+ atoms to form distorted OYb5 square pyramids that share a cornercorner with one OYb3O tetrahedra and edges with three OYb3Ti tetrahedra. In the second O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with eight OYb3O tetrahedra, a cornercorner with one OYb2Ti2 trigonal pyramid, and an edgeedge with one OYb5 square pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one O2- atom. The O–O bond length is 1.38 Å. In the fourth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form OYb3Ti tetrahedra that share corners with five OYb3Ti tetrahedra, an edgeedge with one OYb5 square pyramid, and an edgeedge with one OYb3O tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to one Yb3+ and three Ti4+ atoms to form distorted OYbTi3 tetrahedra that share corners with two OYb3Ti tetrahedra, corners with two equivalent OYb2Ti2 trigonal pyramids, and an edgeedge with one OYb2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.47 Å. In the tenth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with five OYb3O tetrahedra, a cornercorner with one OYb2Ti2 trigonal pyramid, and an edgeedge with one OYb5 square pyramid. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Yb3+ and one O2- atom. In the twelfth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form distorted OYb2Ti2 trigonal pyramids that share corners with four OYb3Ti tetrahedra and an edgeedge with one OYb2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Yb3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Yb3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Yb3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.32 Å. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded to three Yb3+ and one O2- atom to form distorted OYb3O tetrahedra that share a cornercorner with one YbO6 octahedra, a cornercorner with one OYb5 square pyramid, corners with three OYb3Ti tetrahedra, and an edgeedge with one OYb3Ti tetrahedra. The corner-sharing octahedral tilt angles are 80°. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Yb3+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Yb3+, one Ti4+, and one O2- atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Yb3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form OYb2Ti2 tetrahedra that share a cornercorner with one OYb3Ti tetrahedra, an edgeedge with one OYbTi3 tetrahedra, and an edgeedge with one OYb2Ti2 trigonal pyramid. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNdMgRuO6 by Materials Project

SrNdMgRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.81 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Mg–O bond distances ranging from 2.08–2.11 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.82 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ru–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one Nd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two equivalent Nd3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one Nd3+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one Nd3+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one Nd3+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two equivalent Nd3+, and one Ru5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7V(W3O19)2 by Materials Project

Na7V(W3O19)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.44 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Na–O bond distances ranging from 2.28–2.49 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Na–O bond distances ranging from 2.34–2.90 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.95 Å. In the fifth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.86 Å. In the sixth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.88 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.56 Å. V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.72–2.32 Å. There are six inequivalent W sites. In the first W site, W is bonded to six O atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one NaO5 square pyramid, and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of W–O bond distances ranging from 1.78–2.23 Å. In the second W site, W is bonded to six O atoms to form distorted WO6 octahedra that share a cornercorner with one NaO5 square pyramid and edges with two WO6 octahedra. There are a spread of W–O bond distances ranging from 1.79–2.24 Å. In the third W site, W is bonded to six O atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one NaO5 square pyramid, and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of W–O bond distances ranging from 1.77–2.20 Å. In the fourth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.21 Å. In the fifth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.78–2.22 Å. In the sixth W site, W is bonded to six O atoms to form distorted WO6 octahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one NaO5 square pyramid. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of W–O bond distances ranging from 1.81–2.18 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to one V and two W atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the third O site, O is bonded in a 1-coordinate geometry to one Na, one V, and one W atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the fifth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.30 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.31 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a water-like geometry to two Na atoms. In the tenth O site, O is bonded in a distorted T-shaped geometry to two Na and one W atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the thirteenth O site, O is bonded in a trigonal pyramidal geometry to one V and three W atoms. In the fourteenth O site, O is bonded in a water-like geometry to two W atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one W atom. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Na and one O atom. In the seventeenth O site, O is bonded in a T-shaped geometry to two Na and one O atom. The O–O bond length is 1.33 Å. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two W atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to one Na, one V, and three W atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Na and one W atom. In the twenty-first O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the twenty-second O site, O is bonded in a single-bond geometry to one W atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Na and two O atoms. In the twenty-fourth O site, O is bonded in a single-bond geometry to one W atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one Na and two W atoms. In the twenty-sixth O site, O is bonded in a trigonal non-coplanar geometry to one Na and two W atoms. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Na and one W atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one V and two W atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to two Na atoms. In the thirty-first O site, O is bonded in a 3-coordinate geometry to two Na and one W atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Na and one W atom. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Na, one V, and one W atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Na and one W atom. In the thirty-fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the thirty-sixth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. In the thirty-seventh O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the thirty-eighth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi by Materials Project

Bi is beta Polonium-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent Bi atoms to form a mixture of edge and corner-sharing BiBi6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Bi–Bi bond distances ranging from 3.12–3.50 Å. In the second Bi site, Bi is bonded to six equivalent Bi atoms to form a mixture of edge and corner-sharing BiBi6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°.

36 MATERIALS SCIENCE↗